Bi2Er: enthalpy of formation

23 accepted literature formation-enthalpy value(s) (model 21, DFT 2); OQMD -46.37 kJ/mol-atom (oqmd-1800946).

Literature values

Enthalpy of formation of Bi2Er reported in the literature (23)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-59 kJ/mol-atom	ErBi2		model	Miedema model	Bi–Er	[1] Bennoui 2022 cites Colinet 1984 doi	Table 2, p. 5, row 3 report
-53.528 kJ/mol-atom	ErBi2		model	CALPHAD	Bi–Er	[1] Bennoui 2022	Table 2, p. 5, row 2 report
-48.2365 kJ/mol-atom	ErBi2 (NdAs2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 19 report
-47.7533 kJ/mol-atom	ErBi2 (SmSb2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 18 report
-45.9664 kJ/mol-atom	ErBi2 (CaSb2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 17 report
-45.2102 kJ/mol-atom	ErBi2	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 16 report
-45.1803 kJ/mol-atom	ErBi2 (Co2Si-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 15 report
-43.6048 kJ/mol-atom	ErBi2 (LaAs2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 14 report
-43.2532 kJ/mol-atom	ErBi2 (ErTe2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 13 report
-38.4406 kJ/mol-atom	ErBi2 (Al2Cu-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 12 report
-35.9422 kJ/mol-atom	ErBi2 (AuTe2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 11 report
-33.6478 kJ/mol-atom	ErBi2 (MoSi2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 10 report
-25.414 kJ/mol-atom	ErBi2 (FeS2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 9 report
-25.1344 kJ/mol-atom	ErBi2 (Fe2P-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 8 report
-23.4701 kJ/mol-atom	ErBi2 (MoS2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 7 report
-23.1992 kJ/mol-atom	ErBi2 (CoSi2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 6 report
-21.1173 kJ/mol-atom	ErBi2 (Ag2Se-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 5 report
-16.5698 kJ/mol-atom	ErBi2 (ErSb2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 4 report
-15.4151 kJ/mol-atom	ErBi2 (FeS2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 3 report
15.2241 kJ/mol-atom	ErBi2 (MoS2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 2 report
39.6679 kJ/mol-atom	ErBi2 (CdI2-type)	0	model		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 1 report
-45.237 kJ/mol-atom	ErBi2	0	DFT	DFT	Bi–Er	[1] Bennoui 2022	Table 2, p. 5, row 1 report
-45.2102 kJ/mol-atom	ErBi2 (ErSn2-type)	0	DFT		Bi–Er	[1] Bennoui 2022	Table 3, p. 6, row 16 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Uncertainty budget of the literature values of Bi2Er
Value	Unit	Reading	Method (class, basis)	Effective
-59	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-53.528	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-48.2365	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-47.7533	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-45.9664	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-45.2102	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-45.1803	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-43.6048	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-43.2532	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-38.4406	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-35.9422	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-33.6478	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-25.414	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-25.1344	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-23.4701	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-23.1992	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-21.1173	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-16.5698	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-15.4151	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
15.2241	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
39.6679	kJ/mol-atom	5.000e-5	3.9 (model_calculated, calibrated)	3.9
-45.237	kJ/mol-atom	5.000e-4	8.395 (dft, calibrated)	8.395
-45.2102	kJ/mol-atom	5.000e-5	8.395 (dft, calibrated)	8.395

DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

DFT formation energy of Bi2Er
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
OQMD	oqmd-1039322	-38.396	-0.397943	I4/mcm	15.2524	0.1581	yes
OQMD	oqmd-1040064	-33.717	-0.349458	I4/mmm	19.9305	0.2066	yes
OQMD	oqmd-1800946	-46.37	-0.48059	P21/m	7.2781	0.0754	yes

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);

Sources

S. Bennoui, Y. Djaballah, V. Vassiliev, A. Belgacem-Bouzida, Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method, J. Phase Equilib. Diffus. 43, 126-138 (2022). doi:10.1007/s11669-022-00947-8

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735569
R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735943
R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file. Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}